@MOLECULE 101710265 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2708 -1.7314 -2.2767 O.3 1 noname -0.3458 2 O2 2.0800 -2.5172 -1.6109 O.3 1 noname -0.1868 3 O3 -0.8906 1.4402 -1.2706 O.3 1 noname -0.1983 4 O4 0.5419 -4.5039 -2.7130 O.3 1 noname -0.2007 5 O5 1.1153 2.2625 -2.2254 O.2 1 noname -0.2485 6 O6 2.7265 -0.9532 -3.3191 O.2 1 noname -0.2398 7 O7 -3.7268 -3.1225 -6.9737 O.3 1 noname -0.2046 8 O8 1.1266 -6.6785 -2.6722 O.2 1 noname -0.2547 9 O9 -5.8219 -2.0827 -7.5391 O.2 1 noname -0.2608 10 C1 -0.1245 -0.7114 -3.8204 C.3 1 noname 0.0257 11 C2 0.6381 -0.1886 -2.0070 C.3 1 noname 0.1294 12 C3 -0.6697 -2.3176 -3.3289 C.3 1 noname 0.1283 13 C4 -0.1529 -0.8575 -2.5189 C.3 1 noname 0.2001 14 C5 -0.1514 -3.4220 -2.1086 C.3 1 noname 0.1338 15 C6 0.8311 -2.7110 -0.9294 C.3 1 noname 0.1270 16 C7 -1.1340 0.1505 -4.7980 C.3 1 noname -0.0419 17 C8 0.5366 -1.1455 -0.3892 C.2 1 noname -0.0481 18 C9 -1.7958 -2.9146 -4.2224 C.2 1 noname -0.0527 19 C10 -2.7441 -1.9458 -4.9751 C.3 1 noname 0.0415 20 C11 -1.3710 0.2163 -1.7584 C.3 1 noname 0.1046 21 C12 -2.5746 -0.4068 -4.7810 C.3 1 noname -0.0367 22 C13 0.7500 -0.7709 -5.1966 C.3 1 noname -0.0549 23 C14 0.3648 1.3279 -1.8706 C.2 1 noname 0.1493 24 C15 1.8530 -1.4461 -2.5732 C.2 1 noname 0.1628 25 C16 -2.6017 -2.3316 -6.4745 C.3 1 noname 0.0856 26 C17 0.9841 -3.7489 0.1843 C.3 1 noname -0.0284 27 C18 0.2976 -0.7047 0.8427 C.2 1 noname -0.0699 28 C19 -2.0833 -0.5370 -0.6332 C.3 1 noname -0.0346 29 C20 -4.0976 -2.1857 -4.4935 C.2 1 noname -0.0214 30 C21 -1.9418 -4.2314 -4.3382 C.2 1 noname -0.0726 31 C22 -2.4574 -1.0622 -7.3163 C.3 1 noname -0.0342 32 C23 -1.2913 -3.0897 -6.6965 C.3 1 noname -0.0342 33 C24 -5.1808 -2.4482 -5.2550 C.2 1 noname 0.0532 34 C25 0.5163 -5.7261 -2.1403 C.2 1 noname 0.1410 35 C26 -5.0072 -2.5012 -6.6885 C.2 1 noname 0.0951 36 C27 -0.2242 -5.9356 -0.8995 C.3 1 noname 0.0220 37 H1 -1.0367 -3.8206 -1.6133 H 1 noname 0.0679 38 H2 -0.7510 0.1365 -5.8184 H 1 noname 0.0274 39 H3 -1.1313 1.2024 -4.5124 H 1 noname 0.0274 40 H4 -2.2094 0.3501 -2.4421 H 1 noname 0.0643 41 H5 -3.1772 0.1211 -5.5202 H 1 noname 0.0280 42 H6 -2.9434 -0.2065 -3.7750 H 1 noname 0.0280 43 H7 0.1078 -1.0773 -6.0223 H 1 noname 0.0238 44 H8 1.5611 -1.4898 -5.0809 H 1 noname 0.0238 45 H9 1.1655 0.2149 -5.4060 H 1 noname 0.0238 46 H10 0.0278 -3.8829 0.6899 H 1 noname 0.0264 47 H11 1.3042 -4.6982 -0.2453 H 1 noname 0.0264 48 H12 1.7293 -3.4050 0.9015 H 1 noname 0.0264 49 H13 0.2761 -1.3413 1.6007 H 1 noname 0.0538 50 H14 0.1413 0.2598 1.0017 H 1 noname 0.0538 51 H15 -2.4567 -1.4883 -1.0123 H 1 noname 0.0258 52 H16 -2.9178 0.0610 -0.2671 H 1 noname 0.0258 53 H17 -1.3827 -0.7204 0.1815 H 1 noname 0.0258 54 H18 -4.2365 -2.1531 -3.5138 H 1 noname 0.0588 55 H19 -2.6612 -4.6014 -4.9090 H 1 noname 0.0538 56 H20 -1.3312 -4.8417 -3.8536 H 1 noname 0.0538 57 H21 -0.4589 -2.4938 -6.3221 H 1 noname 0.0260 58 H22 -1.6191 -0.4729 -6.9444 H 1 noname 0.0260 59 H23 -3.3730 -0.4748 -7.2479 H 1 noname 0.0260 60 H24 -2.2771 -1.3343 -8.3563 H 1 noname 0.0260 61 H25 -1.3266 -4.0399 -6.1637 H 1 noname 0.0260 62 H26 -1.1550 -3.2753 -7.7619 H 1 noname 0.0260 63 H27 -6.0683 -2.6001 -4.8434 H 1 noname 0.0683 64 H28 -0.9974 -6.6869 -1.0603 H 1 noname 0.0336 65 H29 -0.6869 -4.9985 -0.5900 H 1 noname 0.0336 66 H30 0.4589 -6.2777 -0.1221 H 1 noname 0.0336 @BOND 1 1 12 1 2 1 13 1 3 2 15 1 4 2 24 1 5 3 20 1 6 3 23 1 7 4 14 1 8 4 34 1 9 5 23 2 10 6 24 2 11 7 25 1 12 7 35 1 13 8 34 2 14 9 35 2 15 10 11 1 16 10 12 1 17 10 16 1 18 10 22 1 19 11 13 1 20 11 17 1 21 11 23 1 22 12 14 1 23 12 18 1 24 13 20 1 25 13 24 1 26 14 15 1 27 14 37 1 28 15 17 1 29 15 26 1 30 16 21 1 31 16 38 1 32 16 39 1 33 17 27 2 34 18 19 1 35 18 30 2 36 19 21 1 37 19 25 1 38 19 29 1 39 20 28 1 40 20 40 1 41 21 41 1 42 21 42 1 43 22 43 1 44 22 44 1 45 22 45 1 46 25 31 1 47 25 32 1 48 26 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 28 51 1 54 28 52 1 55 28 53 1 56 29 33 2 57 29 54 1 58 30 55 1 59 30 56 1 60 31 58 1 61 31 59 1 62 31 60 1 63 32 57 1 64 32 61 1 65 32 62 1 66 33 35 1 67 33 63 1 68 34 36 1 69 36 64 1 70 36 65 1 71 36 66 1 @SUBSTRUCTURE 1 noname 1